Crystallography Open Database

Information card for entry 1508101

Preview

Coordinates	1508101.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C121 H135.5 F24 N6.5 O20 P4 S8
Calculated formula	C121 H135.5 F24 N6.5 O20 P4 S8
SMILES	[n+]12ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)c1ccc(cc1)C2.C12=CSC(S1)=C1SC(=CS1)COCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOC2.C12=CSC(S1)=C1SC=C(S1)COCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOC2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
Title of publication	Highly stable tetrathiafulvalene radical dimers in [3]catenanes.
Authors of publication	Spruell, Jason M.; Coskun, Ali; Friedman, Douglas C.; Forgan, Ross S.; Sarjeant, Amy A.; Trabolsi, Ali; Fahrenbach, Albert C.; Barin, Gokhan; Paxton, Walter F.; Dey, Sanjeev K.; Olson, Mark A.; Benítez, Diego; Tkatchouk, Ekaterina; Colvin, Michael T.; Carmielli, Raanan; Caldwell, Stuart T.; Rosair, Georgina M.; Hewage, Shanika Gunatilaka; Duclairoir, Florence; Seymour, Jennifer L.; Slawin, Alexandra M. Z.; Goddard, 3rd, William A; Wasielewski, Michael R.; Cooke, Graeme; Stoddart, J. Fraser
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	10
Pages of publication	870 - 879
a	27.049 ± 0.002 Å
b	16.3551 ± 0.0018 Å
c	29.944 ± 0.003 Å
α	90°
β	92.265 ± 0.003°
γ	90°
Cell volume	13237 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1482
Residual factor for significantly intense reflections	0.1263
Weighted residual factors for significantly intense reflections	0.349
Weighted residual factors for all reflections included in the refinement	0.373
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508101.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508101.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508101.cif
62647	2012-07-09	cif/ Adding structures of 1508101 via cif-deposit CGI script.	1508101.cif